N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide

C26H29ClN2O4S2 — CID 43898643

IUPACN-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCCSCc1cccc(Cl)c1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H29ClN2O4S2/c1-35(31,32)29(24-11-13-25(14-12-24)33-19-21-7-3-2-4-8-21)18-26(30)28-15-6-16-34-20-22-9-5-10-23(27)17-22/h2-5,7-14,17H,6,15-16,18-20H2,1H3,(H,28,30)
InChIKeyGYHUBVDEMDKWJA-UHFFFAOYSA-N
MW533.12 g/mol
LogP5.12
Rot. Bonds13

About N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide

N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide (PubChem CID 43898643) has the molecular formula C26H29ClN2O4S2 and a molecular weight of 533.12 g/mol. Its IUPAC name is N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide.

Molecular Properties

Compound NameN-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
PubChem CID43898643
Molecular FormulaC26H29ClN2O4S2
Molecular Weight533.12 g/mol
Exact Mass532.13
IUPAC NameN-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCCSCc1cccc(Cl)c1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H29ClN2O4S2/c1-35(31,32)29(24-11-13-25(14-12-24)33-19-21-7-3-2-4-8-21)18-26(30)28-15-6-16-34-20-22-9-5-10-23(27)17-22/h2-5,7-14,17H,6,15-16,18-20H2,1H3,(H,28,30)
InChIKeyGYHUBVDEMDKWJA-UHFFFAOYSA-N
XLogP5.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.12
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(2-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
CID 30248283
2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30248258
2-(2-chloro-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219561
2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30223990
N-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide
CID 30217365
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126034988
2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51342686
2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219674
N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43897049
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43892382
N-(3-benzylsulfanylpropyl)-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 30230300
N-(3-benzylsulfanylpropyl)-2-(4-tert-butyl-N-methylsulfonylanilino)acetamide
CID 30253995

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide?
The IUPAC name of N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide (CID 43898643) is N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide.
What is the SMILES notation for N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide?
The canonical SMILES for N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide is CS(=O)(=O)N(CC(=O)NCCCSCc1cccc(Cl)c1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide?
The InChIKey is GYHUBVDEMDKWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O4S2/c1-35(31,32)29(24-11-13-25(14-12-24)33-19-21-7-3-2-4-8-21)18-26(30)28-15-6-16-34-20-22-9-5-10-23(27)17-22/h2-5,7-14,17H,6,15-16,18-20H2,1H3,(H,28,30).
What are the key properties of N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide?
N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide has a molecular weight of 533.12 g/mol, XLogP of 5.12, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide is sourced from PubChem (CID 43898643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).